2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide

C24H23N3O4S — CID 90894712

IUPAC2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C2(C(N)=O)CC2c2cccc(C(N)=NO)c2)cc1
InChIInChI=1S/C24H23N3O4S/c1-32(30,31)21-8-3-2-7-19(21)15-9-11-18(12-10-15)24(23(26)28)14-20(24)16-5-4-6-17(13-16)22(25)27-29/h2-13,20,29H,14H2,1H3,(H2,25,27)(H2,26,28)
InChIKeyMKBWIEAYZCHTDN-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.76
Rot. Bonds6

About 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide

2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 90894712) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID90894712
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C2(C(N)=O)CC2c2cccc(C(N)=NO)c2)cc1
InChIInChI=1S/C24H23N3O4S/c1-32(30,31)21-8-3-2-7-19(21)15-9-11-18(12-10-15)24(23(26)28)14-20(24)16-5-4-6-17(13-16)22(25)27-29/h2-13,20,29H,14H2,1H3,(H2,25,27)(H2,26,28)
InChIKeyMKBWIEAYZCHTDN-UHFFFAOYSA-N
XLogP2.76
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 91094095
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[5-(2-sulfamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 90924874
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 151576876
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 173237958
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
N-cyclopentyl-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 90788215
N'-hydroxy-3-methylsulfonylbenzenecarboximidamide
CID 76685351
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide
CID 90959665
4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-[3-(N'-hydroxycarbamimidoyl)anilino]cyclohexane-1-carboxamide
CID 91252583

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide (CID 90894712) is 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(C2(C(N)=O)CC2c2cccc(C(N)=NO)c2)cc1.
What is the InChIKey of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is MKBWIEAYZCHTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-32(30,31)21-8-3-2-7-19(21)15-9-11-18(12-10-15)24(23(26)28)14-20(24)16-5-4-6-17(13-16)22(25)27-29/h2-13,20,29H,14H2,1H3,(H2,25,27)(H2,26,28).
What are the key properties of 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide?
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-[4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90894712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).